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37 lines
1.2 KiB
Plaintext
37 lines
1.2 KiB
Plaintext
Name of UPF PP files: "atomic symbol"."description".UPF
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Table of description fields and their meaning
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(fields are separated by a dash):
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field 1 (optional)
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rel = full-relativistic
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starNl = one core-hole in Nl state
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starhNl= half core-hole in Nl state
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(Nl = 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 6s 6p)
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field 2
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One among the following
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pz = Perdew-Zunger (LDA) exch-corr
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vwn = Vosko-Wilk-Nusair (LDA) exch-corr
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pbe = Perdew-Burke-Erzerhof (PBE) exch-corr
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blyp = Becke-Lee-Yang-Parr (BLYP) exch-corr
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pw91 = Perdew-Wang 91 gradient-corrected functional
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tpss = Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA
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field 3 (optional)
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Any meaningful combination (i.e. sp) of:
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s = semicore state s in valence
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p = semicore state p in valence
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d = semicore state d in valence
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f = valence f state in core
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n = nonlinear core-correction
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field 4
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One among the following
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mt = Martins-Troullier
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bhs = Bachelet-Hamann-Schlueter and derived
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vbc = Von Barth-Car (direct fit)
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van = Vanderbilt ultrasoft
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rrkj = Rabe Rappe Kaxiras Joannopoulos (norm-conserving)
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rrkjus= Rabe Rappe Kaxiras Joannopoulos (ultrasoft)
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